中文摘要：

利用密度泛函理论的第一性原理计算方法,研究本征Ti2O3的几何结构、电子结构和光学性质,并与相关文献报道作比较.结果表明,Ti2O3晶体中Ti原子和O原子间成共价键,其价带和导带均主要由Ti的3d轨道贡献,Ti2O3光谱的吸收峰位与介电函数虚部的介电峰位在低能区是一致的,揭示了光辐射使Ti2O3晶体中电子跃迁的微观机理.

英文摘要：

This work investigates structural,electronic,and optical properties of Ti2O3 using the first-principle density functional theory calculations.The results reveals that the Ti and O atoms form covalent bonds,that the valence band and conduction band of Ti2O3 are both predominantly composed of Ti-3d states,and the peaks of the optical absorption spectra of Ti2O3 and the imaginary part of the dielectric function are corresponding in the lower energy region.These results reveal the microscopic mechanisms of the electron transitions of Ti2O3.caused by optical radiation.